CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29648_p7 (8754)

Formula C₂₅H₃₂N₄O₂

MW 420.55

InChIKey WTQHFOVGYYYXQG-OTDORRMSNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 1.5536

PSA 104.69

MR 127.423

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 293.7961

PM7_Total_Energy_ev -4823.61664

PM7_Electronic_Energy_ev -46828.91981

PM7_Dipole_Debye 20.07864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.659

PM7_LUMO_Energy_ev -6.143

PM7_COSMO_Area_square_ang 421.04

PM7_COSMO_Volue_cubic_ang 536.74

PM7_Electron_Affinity_ev 6.143

PM7_Ionization_Energy_ev 12.659

PM7_Energy_Gap_ev 6.516

PM7_Global_Hardness_ev 3.258

PM7_Global_Softness_ev 0.3069367710251688

PM7_Chemical_Potential_ev -9.401

PM7_Electronigativity_ev 9.401

PM7_Back_Donation_Energy_ev -0.8145

PM7_Electrophilicity_ev 13.56335190300798

OPENEYE_Name [(1~{S})-2-[[(1~{S})-4-azaniumyl-1-(2-naphthylcarbamoyl)butyl]-methyl-amino]-1-benzyl-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)N(C)C(C(=O)Nc2ccc3ccccc3c2)CCC[NH3+])[NH3+]

Canonical_SMILES [NH3+]CCC[C@H](N(C(=O)[C@H](Cc1ccccc1)[NH3+])C)C(=O)Nc1ccc2c(c1)cccc2

InChI 1/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/fC25H32N4O2/h26-28H/q+2

InChI_3D 1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/t22-,23-/m0/s1

AuxInfo 1/1/N:19,1,4,5,2,3,21,9,10,6,7,22,8,11,23,20,12,15,13,14,16,25,24,17,18,26,27,28,29,30,31/E:(3,4)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;s23;s25;s16s17;s18s19s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s26;s27;/rC:10.4091,7.015,0;;0,1.0057,0;10.4123,6.0149,0;9.5444,7.5173,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.5419,5.5121,0;8.674,7.0144,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;8.6683,6.0093,0;3.4735,1.0079,0;4.3391,2.5081,0;6.0706,4.5086,0;6.9371,3.0088,0;7.8024,5.5091,0;4.2045,4.7401,0;4.7048,3.8743,0;3.7043,5.606,0;5.205,3.0084,0;6.9365,5.0088,0;3.2041,6.4719,0;6.4363,5.8747,0;4.3394,1.5081,0;6.0709,3.5086,0;3.473,3.0079,0;5.2045,5.0084,0;10.842,7.2651,0;-.4327,-.2506,0;-.4337,1.2544,0;10.8457,5.7657,0;9.5449,8.0173,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.5435,5.0121,0;8.2416,7.2656,0;3.9078,-.2479,0;2.5999,2.0124,0;7.1869,3.4419,0;6.6872,2.5758,0;7.3701,2.759,0;8.0525,5.0761,0;7.5523,5.942,0;4.6375,4.9903,0;3.7716,4.49,0;5.1377,4.1244,0;4.2718,3.6241,0;3.2714,5.3559,0;4.1373,5.8562,0;5.4551,2.5754,0;7.1866,4.5759,0;2.7711,6.2218,0;3.637,6.722,0;6.0033,5.6246,0;6.8692,6.1248,0;4.7725,1.2583,0;2.954,6.9049,0;6.1862,6.3077,0;

Duplicates ChEBI29648_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p7.sdf

Formula	C₂₅H₃₂N₄O₂
MW	420.55
InChIKey	WTQHFOVGYYYXQG-OTDORRMSNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	1.5536
PSA	104.69
MR	127.423
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	293.7961
PM7_Total_Energy_ev	-4823.61664
PM7_Electronic_Energy_ev	-46828.91981
PM7_Dipole_Debye	20.07864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.659
PM7_LUMO_Energy_ev	-6.143
PM7_COSMO_Area_square_ang	421.04
PM7_COSMO_Volue_cubic_ang	536.74
PM7_Electron_Affinity_ev	6.143
PM7_Ionization_Energy_ev	12.659
PM7_Energy_Gap_ev	6.516
PM7_Global_Hardness_ev	3.258
PM7_Global_Softness_ev	0.3069367710251688
PM7_Chemical_Potential_ev	-9.401
PM7_Electronigativity_ev	9.401
PM7_Back_Donation_Energy_ev	-0.8145
PM7_Electrophilicity_ev	13.56335190300798
OPENEYE_Name	[(1~{S})-2-[[(1~{S})-4-azaniumyl-1-(2-naphthylcarbamoyl)butyl]-methyl-amino]-1-benzyl-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)N(C)C(C(=O)Nc2ccc3ccccc3c2)CCC[NH3+])[NH3+]
Canonical_SMILES	[NH3+]CCC[C@H](N(C(=O)[C@H](Cc1ccccc1)[NH3+])C)C(=O)Nc1ccc2c(c1)cccc2
InChI	1/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/fC25H32N4O2/h26-28H/q+2
InChI_3D	1S/C25H30N4O2/c1-29(25(31)22(27)16-18-8-3-2-4-9-18)23(12-7-15-26)24(30)28-21-14-13-19-10-5-6-11-20(19)17-21/h2-6,8-11,13-14,17,22-23H,7,12,15-16,26-27H2,1H3,(H,28,30)/p+2/t22-,23-/m0/s1
AuxInfo	1/1/N:19,1,4,5,2,3,21,9,10,6,7,22,8,11,23,20,12,15,13,14,16,25,24,17,18,26,27,28,29,30,31/E:(3,4)(8,9)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+NNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s15;;s21;s21;s17s22;s18s20;s23;s25;s16s17;s18s19s24;d17;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s27;s27;s28;s26;s27;/rC:10.4091,7.015,0;;0,1.0057,0;10.4123,6.0149,0;9.5444,7.5173,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;9.5419,5.5121,0;8.674,7.0144,0;3.4748,.0022,0;2.6012,1.5124,0;1.7371,0,0;1.7358,1.0057,0;8.6683,6.0093,0;3.4735,1.0079,0;4.3391,2.5081,0;6.0706,4.5086,0;6.9371,3.0088,0;7.8024,5.5091,0;4.2045,4.7401,0;4.7048,3.8743,0;3.7043,5.606,0;5.205,3.0084,0;6.9365,5.0088,0;3.2041,6.4719,0;6.4363,5.8747,0;4.3394,1.5081,0;6.0709,3.5086,0;3.473,3.0079,0;5.2045,5.0084,0;10.842,7.2651,0;-.4327,-.2506,0;-.4337,1.2544,0;10.8457,5.7657,0;9.5449,8.0173,0;.8677,-.9978,0;.8679,2.0135,0;2.6037,-.9989,0;9.5435,5.0121,0;8.2416,7.2656,0;3.9078,-.2479,0;2.5999,2.0124,0;7.1869,3.4419,0;6.6872,2.5758,0;7.3701,2.759,0;8.0525,5.0761,0;7.5523,5.942,0;4.6375,4.9903,0;3.7716,4.49,0;5.1377,4.1244,0;4.2718,3.6241,0;3.2714,5.3559,0;4.1373,5.8562,0;5.4551,2.5754,0;7.1866,4.5759,0;2.7711,6.2218,0;3.637,6.722,0;6.0033,5.6246,0;6.8692,6.1248,0;4.7725,1.2583,0;2.954,6.9049,0;6.1862,6.3077,0;
Duplicates	ChEBI29648_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29648_p7.sdf